2-methyl-3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoxaline

• ChemBase编号: 393653
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N5/c1-20-25(27-24-12-6-5-11-23(24)26-20)19-28-13-7-10-22(18-28)30-16-14-29(15-17-30)21-8-3-2-4-9-21/h2-6,8-9,11-12,22H,7,10,13-19H2,1H3
• InChIKey: QMQCZWCEWAVKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7609929
• LogD (pH = 7.4): 2.5584164
• Log P: 3.675766
• 摩尔折射率: 121.8413 cm^3
• 极化性: 48.646637 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.32
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4